2-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 195363
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CC(=O)O
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C15H16O5/c1-4-19-12-6-5-10-8(2)11(7-13(16)17)15(18)20-14(10)9(12)3/h5-6H,4,7H2,1-3H3,(H,16,17)
• InChIKey: AYQPPMUEYWKCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetic acid

Database IDs

• PubChem SID: 164251273
• PubChem CID: 907145

CALCULATED PROPERTIES

• Acid pKa: 3.6142426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43357304
• LogD (pH = 7.4): -1.0228266
• Log P: 2.3151896
• Molar Refractivity: 72.7071 cm^3
• Polarizability: 27.899326 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds